Information card for entry 1553423

Structure parameters

• Formula: C90 H102 F12 N10 O8 P2 Ru
• Calculated formula: C82 H90 F12 N6 O8 P2 Ru
• SMILES: c1c2ccc3c4cccc5[n]4[Ru]467([n]13)[n]1c5ccc(c1)c1c(C)cc(cc1C)OCCOCCCCCCOCCOc1cc(c(c(C)c1)c1c[n]4c(cc1)c1[n]6c(ccc1)c1[n]7cc(cc1)c1c(cc(OCCOCCCCCCOCCOc3cc(C)c2c(c3)C)cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Conformations of large macrocycles and ring-in-ring complexes
• Authors of publication: Klosterman, Jeremy K.; Veliks, Janis; Frantz, Derik K.; Yasui, Yoshizumi; Loepfe, Michael; Zysman-Colman, Eli; Linden, Anthony; Siegel, Jay S.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 661
• a: 20.3614 ± 0.0003 Å
• b: 15.5902 ± 0.0003 Å
• c: 30.5936 ± 0.0005 Å
• α: 90°
• β: 94.4504 ± 0.0009°
• γ: 90°
• Cell volume: 9682.3 ± 0.3 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.2714
• Weighted residual factors for all reflections included in the refinement: 0.3174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No